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PUBCHEM-ZINC00407498

 MMsINC code: MMs02677522
Type: Neutral
Formula: C14H13Cl2NO2
SMILES:   Clc1c(Oc2ccc(OC)cc2)c(Cl)c(nc1C)C
InChI:   InChI=1/C14H13Cl2NO2/c1-8-12(15)14(13(16)9(2)17-8)19-11-6-4-10(18-3)5-7-11/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.169 g/mol  logS: -4.05519  SlogP: 4.80614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1819  Sterimol/B1: 2.3205  Sterimol/B2: 3.051  Sterimol/B3: 5.40788
  Sterimol/B4: 7.20591  Sterimol/L: 13.5037 
 
 Surface and Volume Properties
  Accessible surface: 502.617  Positive charged surface: 283.22  Negative charged surface: 219.398  Volume: 261.5
  Hydrophobic surface: 483.129  Hydrophilic surface: 19.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.